JAB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S03 | C02 | doub | 1.71Å | 1.67Å | |
| C05 | C06 | sing | 1.41Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.50Å | |
| C02 | N01 | sing | 1.35Å | 1.42Å | |
| C06 | N07 | doub | 1.30Å | 1.35Å | Aromatic |
| C04 | O08 | sing | 1.35Å | 1.35Å | Aromatic |
| N07 | O08 | sing | 1.21Å | 1.38Å | Aromatic |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S03 | C02 | C04 | 119.1° | 120.0° |
| S03 | C02 | N01 | 122.5° | 120.0° |
| C06 | C05 | C04 | 106.7° | 103.8° |
| C05 | C06 | N07 | 108.0° | 106.6° |
| C06 | C05 | H3 | 126.6° | 128.1° |
| C05 | C06 | H4 | 126.0° | 126.7° |
| C05 | C04 | C02 | 125.7° | 126.9° |
| C05 | C04 | O08 | 108.8° | 106.1° |
| C04 | C05 | H3 | 126.7° | 128.1° |
| C04 | C02 | N01 | 118.5° | 120.0° |
| C02 | C04 | O08 | 125.5° | 126.9° |
| C02 | N01 | H1 | 120.0° | 120.0° |
| C02 | N01 | H2 | 120.0° | 120.0° |
| C06 | N07 | O08 | 109.1° | 112.0° |
| N07 | C06 | H4 | 126.0° | 126.7° |
| C04 | O08 | N07 | 107.4° | 111.4° |
| H1 | N01 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S03 | C02 | C04 | C05 | 0.5° | 35.3° |
| S03 | C02 | C04 | N01 | 179.9° | 179.9° |
| S03 | C02 | C04 | O08 | 179.1° | 145.0° |
| S03 | C02 | N01 | H1 | 0.0° | 180.0° |
| S03 | C02 | N01 | H2 | 180.0° | 0.3° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 179.8° | 180.0° |
| C05 | C06 | N07 | H4 | 180.0° | 180.0° |
| C06 | C05 | C04 | O08 | 0.1° | 0.2° |
| C05 | C06 | N07 | O08 | 0.1° | 0.3° |
| C05 | C04 | C02 | O08 | 179.6° | 179.8° |
| C05 | C04 | C02 | N01 | 179.5° | 144.8° |
| C04 | C05 | C06 | N07 | 0.0° | 0.0° |
| C05 | C04 | O08 | N07 | 0.2° | 0.4° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C02 | C04 | O08 | N07 | 179.9° | 179.8° |
| C04 | C02 | N01 | H1 | 179.9° | 0.1° |
| C04 | C02 | N01 | H2 | 0.0° | 179.7° |
| C02 | C04 | C05 | H3 | 0.2° | 0.0° |
| N01 | C02 | C04 | O08 | 0.9° | 35.0° |
| C02 | N01 | H1 | H2 | 180.0° | 179.6° |
| C06 | N07 | O08 | C04 | 0.2° | 0.4° |
| N07 | C06 | C05 | H3 | 180.0° | 180.0° |
| O08 | C04 | C05 | H3 | 179.9° | 179.8° |
| O08 | N07 | C06 | H4 | 179.9° | 179.7° |
| H3 | C05 | C06 | H4 | 0.0° | 0.0° |
